MMsINC Database Search


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MMsINC code: MMs03067532

Type: Neutral
Formula: C₁₄H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)C(N1CCCC1C(O)=O)CC

InChI:

InChI=1/C14H18BrNO2/c1-2-12(10-5-7-11(15)8-6-10)16-9-3-4-13(16)14(17)18/h5-8,12-13H,2-4,9H2,1H3,(H,17,18)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.731 kcal/mol

Physical Properties
Molecular Weight: 312.207 g/mol	logS: -3.42392	SlogP: 3.5447	Reactive groups: 0

Topological Properties
Globularity: 0.206231	Sterimol/B1: 2.56793	Sterimol/B2: 3.46956	Sterimol/B3: 4.21104
Sterimol/B4: 7.2929	Sterimol/L: 13.4591

Surface and Volume Properties
Accessible surface: 466.71	Positive charged surface: 265.185	Negative charged surface: 201.525	Volume: 261.25
Hydrophobic surface: 391.343	Hydrophilic surface: 75.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.